GENERAL INFO

Title: 000293173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.435098344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 0.5582 0.0007 0.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6731 -114.7782 -148.5789 -0.0704 -8.9770 -0.0415

JOB |

Energies

Energy Value Units
SCF Done: -999.435114347 Eh
Zero-point correction 0.351288 Eh
Thermal correction to Energy 0.373543 Eh
Thermal correction to Enthalpy 0.374488 Eh
Thermal correction to Gibbs Free Energy 0.297397 Eh
Sum of electronic and zero-point Energies -999.083826 Eh
Sum of electronic and thermal Energies -999.061571 Eh
Sum of electronic and thermal Enthalpies -999.060627 Eh
Sum of electronic and thermal Free Energies -999.137718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5584 0.0074 0.0000 0.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6010 -136.4669 -146.7850 -0.0071 0.0037 -10.1135

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